4-[2-(oxan-2-ylmethoxy)phenyl]but-3-yn-1-ol

C16H20O3 — CID 54923275

IUPAC4-[2-(oxan-2-ylmethoxy)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1ccccc1OCC1CCCCO1
InChIInChI=1S/C16H20O3/c17-11-5-3-8-14-7-1-2-10-16(14)19-13-15-9-4-6-12-18-15/h1-2,7,10,15,17H,4-6,9,11-13H2
InChIKeyXMAFYJHEMXUPFX-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.37
Rot. Bonds4

About 4-[2-(oxan-2-ylmethoxy)phenyl]but-3-yn-1-ol

4-[2-(oxan-2-ylmethoxy)phenyl]but-3-yn-1-ol (PubChem CID 54923275) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 4-[2-(oxan-2-ylmethoxy)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[2-(oxan-2-ylmethoxy)phenyl]but-3-yn-1-ol
PubChem CID54923275
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name4-[2-(oxan-2-ylmethoxy)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1ccccc1OCC1CCCCO1
InChIInChI=1S/C16H20O3/c17-11-5-3-8-14-7-1-2-10-16(14)19-13-15-9-4-6-12-18-15/h1-2,7,10,15,17H,4-6,9,11-13H2
InChIKeyXMAFYJHEMXUPFX-UHFFFAOYSA-N
XLogP2.37
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[(2R)-oxan-2-yl]methoxy]benzonitrile
CID 28602321
4-[2-[(4-ethylmorpholin-2-yl)methoxy]phenyl]but-3-yn-1-ol
CID 79172321
2-amino-3-(oxan-2-ylmethoxy)phenol
CID 114764427
[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanol
CID 28562688
3-[2-[2-(oxolan-2-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 65164533
1-(4-chlorobut-1-ynyl)-2-(cyclopentylmethoxy)benzene
CID 63418341
3-[5-methoxy-2-(oxolan-2-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 104706417
2-(oxolan-2-ylmethoxy)benzamide
CID 24633130
N'-hydroxy-2-(oxan-2-ylmethoxy)benzenecarboximidamide
CID 43200025
2-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]oxane
CID 104706796
3-[2-methyl-4-(oxan-2-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 83134156
4-[4-fluoro-2-[(5-methyloxolan-2-yl)methoxy]phenyl]but-3-yn-1-ol
CID 103136463

Frequently Asked Questions

What is the IUPAC name of 4-[2-(oxan-2-ylmethoxy)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[2-(oxan-2-ylmethoxy)phenyl]but-3-yn-1-ol (CID 54923275) is 4-[2-(oxan-2-ylmethoxy)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[2-(oxan-2-ylmethoxy)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[2-(oxan-2-ylmethoxy)phenyl]but-3-yn-1-ol is OCCC#Cc1ccccc1OCC1CCCCO1.
What is the InChIKey of 4-[2-(oxan-2-ylmethoxy)phenyl]but-3-yn-1-ol?
The InChIKey is XMAFYJHEMXUPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c17-11-5-3-8-14-7-1-2-10-16(14)19-13-15-9-4-6-12-18-15/h1-2,7,10,15,17H,4-6,9,11-13H2.
What are the key properties of 4-[2-(oxan-2-ylmethoxy)phenyl]but-3-yn-1-ol?
4-[2-(oxan-2-ylmethoxy)phenyl]but-3-yn-1-ol has a molecular weight of 260.33 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(oxan-2-ylmethoxy)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 54923275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).